(Z)-2-(benzenesulfonyl)-3-(2-chloro-5-nitrophenyl)prop-2-enenitrile

C15H9ClN2O4S — CID 175607984

IUPAC(Z)-2-(benzenesulfonyl)-3-(2-chloro-5-nitrophenyl)prop-2-enenitrile
SMILESN#C/C(=C/c1cc([N+](=O)[O-])ccc1Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H9ClN2O4S/c16-15-7-6-12(18(19)20)8-11(15)9-14(10-17)23(21,22)13-4-2-1-3-5-13/h1-9H/b14-9-
InChIKeyXMZQJOCWJWQVMY-ZROIWOOFSA-N
MW348.77 g/mol
LogP3.59
Rot. Bonds4

About (Z)-2-(benzenesulfonyl)-3-(2-chloro-5-nitrophenyl)prop-2-enenitrile

(Z)-2-(benzenesulfonyl)-3-(2-chloro-5-nitrophenyl)prop-2-enenitrile (PubChem CID 175607984) has the molecular formula C15H9ClN2O4S and a molecular weight of 348.77 g/mol. Its IUPAC name is (Z)-2-(benzenesulfonyl)-3-(2-chloro-5-nitrophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(benzenesulfonyl)-3-(2-chloro-5-nitrophenyl)prop-2-enenitrile
PubChem CID175607984
Molecular FormulaC15H9ClN2O4S
Molecular Weight348.77 g/mol
Exact Mass348.00
IUPAC Name(Z)-2-(benzenesulfonyl)-3-(2-chloro-5-nitrophenyl)prop-2-enenitrile
SMILESN#C/C(=C/c1cc([N+](=O)[O-])ccc1Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H9ClN2O4S/c16-15-7-6-12(18(19)20)8-11(15)9-14(10-17)23(21,22)13-4-2-1-3-5-13/h1-9H/b14-9-
InChIKeyXMZQJOCWJWQVMY-ZROIWOOFSA-N
XLogP3.59
TPSA101.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.77
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(benzenesulfonyl)-3-[2-(4-bromophenoxy)-5-nitrophenyl]prop-2-enenitrile
CID 4170744
2-(4-chlorophenyl)sulfonyl-3-(3-nitrophenyl)prop-2-enenitrile
CID 5070647
(E)-2-(benzenesulfonyl)-3-(2,4-dichlorophenyl)prop-2-enenitrile
CID 733311
2-(benzenesulfonyl)-3-(2,5-dichlorothiophen-3-yl)prop-2-enenitrile
CID 2739774
(Z)-3-(2-chloro-5-nitrophenyl)-2-cyano-N-phenylprop-2-enamide
CID 99887191
3-(2-chlorophenyl)-2-(4-methoxyphenyl)sulfonylprop-2-enenitrile
CID 54472318
N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]benzenesulfonamide
CID 5414600
2-(4-chlorophenyl)sulfonyl-3-[5-nitro-2-[4-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile
CID 4125196
methyl (E)-3-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enoate
CID 722078
(E)-2-(benzenesulfonyl)-3-chloroprop-2-enenitrile
CID 22243769
(E)-3-(2-chloro-5-nitrophenyl)-1-phenylprop-2-en-1-one
CID 5349234
(E)-2-(benzenesulfonyl)-3-[5-[(4-nitrophenoxy)methyl]furan-2-yl]prop-2-enenitrile
CID 2210134

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(benzenesulfonyl)-3-(2-chloro-5-nitrophenyl)prop-2-enenitrile?
The IUPAC name of (Z)-2-(benzenesulfonyl)-3-(2-chloro-5-nitrophenyl)prop-2-enenitrile (CID 175607984) is (Z)-2-(benzenesulfonyl)-3-(2-chloro-5-nitrophenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(benzenesulfonyl)-3-(2-chloro-5-nitrophenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-2-(benzenesulfonyl)-3-(2-chloro-5-nitrophenyl)prop-2-enenitrile is N#C/C(=C/c1cc([N+](=O)[O-])ccc1Cl)S(=O)(=O)c1ccccc1.
What is the InChIKey of (Z)-2-(benzenesulfonyl)-3-(2-chloro-5-nitrophenyl)prop-2-enenitrile?
The InChIKey is XMZQJOCWJWQVMY-ZROIWOOFSA-N. The full InChI is InChI=1S/C15H9ClN2O4S/c16-15-7-6-12(18(19)20)8-11(15)9-14(10-17)23(21,22)13-4-2-1-3-5-13/h1-9H/b14-9-.
What are the key properties of (Z)-2-(benzenesulfonyl)-3-(2-chloro-5-nitrophenyl)prop-2-enenitrile?
(Z)-2-(benzenesulfonyl)-3-(2-chloro-5-nitrophenyl)prop-2-enenitrile has a molecular weight of 348.77 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(benzenesulfonyl)-3-(2-chloro-5-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 175607984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).